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Just Got Here
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| 10:54:57 AM PDT - Fri, Jun 7th 2013 |
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Hi All,
I am new user of NWChem. I am using SO-DFT module in NWChem package, where I am trying to estimate two states of dinuclear complex (High Spin and Broken Symmetry) to estimate the magnetic exchange. I have designed the SO basis set for the Gd, where I have used the (CSDZ ECP) basis set. To compute the High spin and Broken Symmetry states, I have fragmented the complex in order to generate the proper guess orbitals to compute these states. Task SODFT is working properly when I fragmented the system and .mos generated properly. But When I am combining the .mos to compute the particular spin states, it end up with error.
It seems that I have problem with technical issues. could some one suggest the me how to solve this problem...
NWChem DFT Module
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SO-VGD-calculations
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bas_ecce_print_basis: fatal error:stype 911
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------------------------------------------------------------------------
current input line :
327: task sodft energy
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the specified basis set
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For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation
For further details see manual section:
0:0:bas_ecce_print_basis: fatal error:stype:: 911
(rank:0 hostname:singlet.chem.iitb.ac.in pid:5246):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
Last System Error Message from Task 0:: No such file or directory
0: ARMCI aborting 0 (0).
0: ARMCI aborting 0 (0).
system error message: Invalid argument
------------------------------------------------------------------------
bas_ecce_print_basis: fatal error:stype 911
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
327: task sodft energy
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the specified basis set
------------------------------------------------------------------------
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